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CHEMBLOCK-ZINC00711159

 MMsINC code: MMs00507392
Type: Neutral
Formula: C13H9BrN4O4
SMILES:   Brc1cc([N+](=O)[O-])cc(\C=N\NC(=O)c2ncccc2)c1O
InChI:   InChI=1/C13H9BrN4O4/c14-10-6-9(18(21)22)5-8(12(10)19)7-16-17-13(20)11-3-1-2-4-15-11/h1-7,19H,(H,17,20)/b16-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.143 g/mol  logS: -3.9516  SlogP: 2.2218  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00113637  Sterimol/B1: 2.15548  Sterimol/B2: 2.26403  Sterimol/B3: 5.02392
  Sterimol/B4: 5.24651  Sterimol/L: 17.6095 
 
 Surface and Volume Properties
  Accessible surface: 542.609  Positive charged surface: 250.369  Negative charged surface: 292.24  Volume: 273.125
  Hydrophobic surface: 345.647  Hydrophilic surface: 196.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.